N-[4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase编号: 774586
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O/c1-13(22)19-16-5-3-14(4-6-16)11-21(17-7-8-17)12-15-9-18-20(2)10-15/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,19,22)
• InChIKey: QZAFPKVCVGTTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({cyclopropyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({cyclopropyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.355075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5688181
• LogD (pH = 7.4): 1.1753945
• Log P: 1.7702507
• 摩尔折射率: 100.1909 cm^3
• 极化性: 33.36839 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.43
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6